N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C26H28N4O2 — CID 24803963

IUPACN-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)CCN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C26H28N4O2/c31-25(27-18-20-7-3-1-4-8-20)29-24-12-11-22-13-15-30(16-14-23(22)17-24)26(32)28-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19H2,(H,28,32)(H2,27,29,31)
InChIKeyBSFJGTHKFORAFG-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.32
Rot. Bonds5

About N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 24803963) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID24803963
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)CCN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C26H28N4O2/c31-25(27-18-20-7-3-1-4-8-20)29-24-12-11-22-13-15-30(16-14-23(22)17-24)26(32)28-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19H2,(H,28,32)(H2,27,29,31)
InChIKeyBSFJGTHKFORAFG-UHFFFAOYSA-N
XLogP4.32
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 24803963) is N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is O=C(NCc1ccccc1)Nc1ccc2c(c1)CCN(C(=O)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is BSFJGTHKFORAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-25(27-18-20-7-3-1-4-8-20)29-24-12-11-22-13-15-30(16-14-23(22)17-24)26(32)28-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19H2,(H,28,32)(H2,27,29,31).
What are the key properties of N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 24803963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).